ABSTRACT

The evolution of biological and materials systems must be understood at many scales in order to achieve groundbreaking advances. Areas that are impacted include the health sciences, materials sciences, energy conversion, sustainability, and overall quality of life. Molecular simulations using complex models and configurations play an increasing role in such efforts. They address the limitations of experiments which study events over very small time and length scales. Such simulations require great expertise due to the complexity of the systems being studied. and the tools being used. This is particularly true for systems containing both inorganic and biological materials. This project will help researchers to quickly set up complex simulations, carry out the simulations with high accuracy, and assess uncertainties in the results. They will help develop the Cyberloop computational infrastructure. Cyberloop will dramatically reduce the time required to perform state-of-the-art simulations. They will also help to educate the next generation of researchers in this important field.

Cyberloop will integrate three existing successful platforms for soft matter and solid state simulations (IFF, OpenKIM, and CHARMM-GUI) into a single unified framework. These systems will work together to enable users to set up complex bionanomaterial configurations, select reliable validated force fields, generate input scripts for popular simulation platforms, and assess the uncertainty in the results. The integration of these tools requires a host of technological and scientific innovations including: automated charge assignment protocols and file conversions, expansion of the Interface force field (IFF) to new systems, generation of new surface models, extension of the Open Knowledgebase of Interatomic Models (OpenKIM) to bonded force fields, development of machine learning based force field selection and uncertainty tools, and development of new Nanomaterial Builder and Bionano Builder modules in CHARMM-GUI. Cyberloop fulfils a critical need in the user community to discover and engineer new multi-component bionanomaterials to create the next generation of therapeutics, materials for energy conversion, and ultrastrong composites. The project will facilitate the training of graduate students, undergraduate students, and postdoctoral scholars, including underrepresented and minority students, at the participating institutions to prepare an interdisciplinary scientific workforce with significant experience in cyber-enabled technology. Online educational materials and tutorials will help increase participation in bionanomaterial research across academia and government.

This award is jointly supported by the NSF Office of Advanced Cyberinfrastructure, and the Division of Materials Research and the Division of Chemistry within the NSF Directorate of Mathematical and Physical Sciences.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

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